N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]acetamide

• ChemBase编号: 611503
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c1(c(n(nc1)C)C)NC(=O)CN1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C(Nc1cnn(c1C)C)CN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C21H33N5O3/c1-16-18(12-22-24(16)2)23-19(27)14-25-9-7-21(8-10-25)6-5-20(28)26(15-21)13-17-4-3-11-29-17/h12,17H,3-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: CMLJZPGNAOPRIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]acetamide
• IUPAC传统名: N-(1,5-dimethylpyrazol-4-yl)-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]acetamide
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[3-oxo-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.538046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4461563
• LogD (pH = 7.4): -0.103884555
• Log P: 0.033008423
• 摩尔折射率: 123.8199 cm^3
• 极化性: 42.598747 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.66
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5